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Concerns on the current level of theory

...

X

(PR on 20-10-29)

method

available in QCArchive?

dataset name

B3LYP-D3(BJ)/DZVP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ DZVP

B3LYP-D3(BJ)/def2-TZVP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVP

B3LYP-D3(BJ)/def2-TZVPP

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPP

B3LYP-D3(BJ)/def2-TZVPD

O

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPD

B3LYP-D3(BJ)/def2-TZVPPD

X

(PR on 20-10-29)

submitted

OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPPD

B3LYP-D3(BJ)/6-31+G**

submitted

OpenFF Theory Benchmarking Set B3LYP-D3BJ 6-31+Gss

Reference

(MP2/heavy-aug-cc-pVTZ)

X

(now running performance test locally)

OpenFF Theory Benchmarking Set MP2 heavy-aug-cc-pVTZ

Reference and other combinations

https://openforcefield.atlassian.net/l/c/o287m2C8

Questions

  1. other functionals/ basis sets to test?

    1. wB97X-D3

  2. Is MP2/heavy-aug-cc-pVTZ reasonable for reference? (too expensive?)

...

  1. )